Graphane with defect or transition-metal impurity

摘要

Graphane has a large band gap around 3.5 eV. In the situation of a vacant hydrogen atom, defect states appear in the energy gap, according to density functional calculation, and a local magnetic moment of 1 Bohr magneton is generated. Furthermore, if the vacancy is occupied by an atom from the transition-metals, not only do impurity levels make their presence in and out of the gap region but larger moment can also occur as a result. The calculation also shows that the doped structures are robust and the choice of dopant can change the electrical conduction and magnetism greatly.